Detailed information for compound 1376272

Basic information

Technical information
  • TDR Targets ID: 1376272
  • Name: ethyl 4-[[2-(azepan-1-yl)ethyl-(thiophen-2-yl methyl)carbamothioyl]amino]benzoate
  • MW: 445.641 | Formula: C23H31N3O2S2
  • H donors: 1 H acceptors: 1 LogP: 4.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=S)N(Cc1cccs1)CCN1CCCCCC1
  • InChi: 1S/C23H31N3O2S2/c1-2-28-22(27)19-9-11-20(12-10-19)24-23(29)26(18-21-8-7-17-30-21)16-15-25-13-5-3-4-6-14-25/h7-12,17H,2-6,13-16,18H2,1H3,(H,24,29)
  • InChiKey: WOHOGLPEASMZAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[2-(azepan-1-yl)ethyl-(2-thienylmethyl)carbamothioyl]amino]benzoate
  • 4-[[[2-(1-azepanyl)ethyl-(2-thienylmethyl)amino]-thioxomethyl]amino]benzoic acid ethyl ester
  • 4-[[2-(azepan-1-yl)ethyl-(2-thienylmethyl)thiocarbamoyl]amino]benzoic acid ethyl ester
  • MLS000729631
  • SMR000307908
  • ethyl 4-({[(2-azepan-1-ylethyl)(thien-2-ylmethyl)amino]carbonothioyl}amino)benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0148 0.3944 0.3902
Echinococcus multilocularis GPCR, family 2 0.0019 0.0114 0.0063
Loa Loa (eye worm) hypothetical protein 0.006 0.1333 0.1272
Loa Loa (eye worm) hypothetical protein 0.0353 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0114 0.0045
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.0055 0.1178 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0679 0.0613
Brugia malayi PHD-finger family protein 0.0025 0.0283 0.0187
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0098 0.0833
Schistosoma mansoni bromodomain containing protein 0.0063 0.1412 0.1412
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0607 0.0558
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.1306 0.1261
Schistosoma mansoni zinc finger protein 0.0019 0.0126 0.0126
Echinococcus multilocularis adhesion regulating molecule 1 0.0353 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0114 0.0045
Echinococcus granulosus histone lysine methyltransferase setb 0.0053 0.1119 0.1073
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.1306 0.1261
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0098 0.0047
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0052 0.0052
Onchocerca volvulus Proteasomal ubiquitin receptor ADRM1 homolog 0.0224 0.6185 0.7517
Brugia malayi Bromodomain containing protein 0.0074 0.1756 0.1675
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0228 0.6301 0.6275
Schistosoma mansoni ap endonuclease 0.0019 0.0098 0.0098
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6995 0.6974
Onchocerca volvulus 0.0048 0.0969 0.0474
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0213 0.0162
Schistosoma mansoni adhesion regulating molecule 1 (110 kD cell membrane glycoprotein) 0.0353 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0769 0.0704
Brugia malayi Pre-SET motif family protein 0.0251 0.6995 0.6965
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0618 0.0569
Echinococcus granulosus adhesion regulating molecule 1 0.0353 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0053 0.1119 0.1073
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.0042 0.0805 0.074
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0098 0.0833
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1333 0.1272
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0114 0.0063
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0098 0.5
Schistosoma mansoni survival motor neuron protein 0.0048 0.0969 0.0969
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0098 0.0029
Schistosoma mansoni hypothetical protein 0.0048 0.0969 0.0969
Schistosoma mansoni hypothetical protein 0.0205 0.5611 0.5611
Onchocerca volvulus 0.0286 0.8023 1
Schistosoma mansoni hypothetical protein 0.0019 0.0114 0.0114
Echinococcus multilocularis muscleblind protein 0.0148 0.3944 0.3913
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0098 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0114 0.0114
Echinococcus multilocularis geminin 0.0205 0.5611 0.5589
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0114 0.0063
Loa Loa (eye worm) hypothetical protein 0.0235 0.6507 0.6482
Echinococcus multilocularis muscleblind protein 1 0.0148 0.3944 0.3913
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0053 0.1119 0.1119
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0114 0.0063
Schistosoma mansoni hypothetical protein 0.0205 0.5611 0.5611
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0098 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0213 0.0162
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.0055 0.1178 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0618 0.0525
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0098 0.0833
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0969 0.0879
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.0055 0.1178 1
Leishmania major hypothetical protein, conserved 0.0184 0.4993 1
Plasmodium falciparum 26S proteasome regulatory subunit RPN13, putative 0.0184 0.4993 1
Brugia malayi Muscleblind-like protein 0.0148 0.3944 0.3885
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0114 0.0063
Trypanosoma brucei proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.0055 0.1178 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0748 0.0683
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.0055 0.1178 1
Toxoplasma gondii adhesion regulating molecule region protein, putative 0.0353 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0019 0.0114 0.0114
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0618 0.0618
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.6507 0.6488
Echinococcus granulosus muscleblind protein 0.0148 0.3944 0.3913
Loa Loa (eye worm) hypothetical protein 0.0053 0.1119 0.1057
Echinococcus granulosus geminin 0.0205 0.5611 0.5589
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0053 0.1119 0.1119
Plasmodium vivax SET domain protein, putative 0.0036 0.0618 0.4814
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0607 0.0558
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0618 0.0618
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0098 0.5
Plasmodium vivax 26S proteasome regulatory subunit RPN13, putative 0.0055 0.1178 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0769 0.0677
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.6507 0.6488
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0618 0.0525
Echinococcus multilocularis zinc finger protein 0.0019 0.0126 0.0075
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8023 1
Brugia malayi Bromodomain containing protein 0.0038 0.0677 0.0584
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1333 0.1247
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0114 0.0016
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0098 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.0114 0.0063
Brugia malayi hypothetical protein 0.0235 0.6507 0.6472
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0114 0.0016
Loa Loa (eye worm) hypothetical protein 0.0148 0.3944 0.3902
Brugia malayi follicle stimulating hormone receptor 0.0228 0.6301 0.6264
Echinococcus granulosus zinc finger protein 0.0019 0.0126 0.0075
Schistosoma mansoni hypothetical protein 0.0019 0.0114 0.0114
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1333 0.1247
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0098 0.0047
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0578 0.053
Schistosoma mansoni ap endonuclease 0.0019 0.0098 0.0098
Schistosoma mansoni hypothetical protein 0.0041 0.0769 0.0769
Schistosoma mansoni hypothetical protein 0.002 0.0157 0.0157
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0157 0.0088
Trypanosoma brucei proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.0055 0.1178 1
Loa Loa (eye worm) hypothetical protein 0.007 0.163 0.1572
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0098 0.0196

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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